(3aS,6aS)-2-methyl-5-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 356146
• Molecular Formular: C12H19N5O2
• Molecular Mass: 265.31156
• Monoisotopic Mass: 265.15387487
• SMILES: [C@@]12([C@H](CN(C1)Cc1n(cnn1)C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1nncn1C)C(=O)O
• InChI: InChI=1S/C12H19N5O2/c1-15-3-9-4-17(5-10-14-13-8-16(10)2)7-12(9,6-15)11(18)19/h8-9H,3-7H2,1-2H3,(H,18,19)/t9-,12-/m0/s1
• InChIKey: LVYJVEVTZPGXKU-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-[(4-methyl-1,2,4-triazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-methyl-5-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.438545
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.9879603
• LogD (pH = 7.4): -4.360635
• Log P: -4.349867
• Molar Refractivity: 71.665 cm^3
• Polarizability: 26.760597 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.32
• LOG S: -2.93
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 3